1-[4-(benzyloxy)cyclohexyl]-1-(2H11)cyclohexyl-2-(pyridin-2-yl)ethan-1-ol

• ChemBase ID: 165185
• Molecular Formular: C26H35NO2
• Molecular Mass: 393.5616
• Monoisotopic Mass: 393.26677937
• SMILES: C1C(CCC(C1)C(Cc1ccccn1)(C1CCCCC1)O)OCc1ccccc1
• Canonical SMILES: OC(C1CCCCC1)(C1CCC(CC1)OCc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C26H35NO2/c28-26(22-11-5-2-6-12-22,19-24-13-7-8-18-27-24)23-14-16-25(17-15-23)29-20-21-9-3-1-4-10-21/h1,3-4,7-10,13,18,22-23,25,28H,2,5-6,11-12,14-17,19-20H2
• InChIKey: WKPUJYYZTNHAGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(benzyloxy)cyclohexyl]-1-(^2H₁₁)cyclohexyl-2-(pyridin-2-yl)ethan-1-ol
• IUPAC Traditional name: 1-[4-(benzyloxy)cyclohexyl]-1-(^2H₁₁)cyclohexyl-2-(pyridin-2-yl)ethanol
• Synonyms: 1-Cyclohexyl-1-(4-benzyloxycyclohexyl)-2-(2-pyridinyl)ethanol-d11(Mixture of Diastereomers)

Database IDs

• CAS Number: 1189891-05-1
• PubChem SID: 162259318
• PubChem CID: 46781095

CALCULATED PROPERTIES

• Acid pKa: 14.104483
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.337153
• LogD (pH = 7.4): 5.4971757
• Log P: 5.4996915
• Molar Refractivity: 116.9773 cm^3
• Polarizability: 46.445583 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Solid